USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 189 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 HIS : no HD1:sc= -1.43 K(o=-0.76,f=-3.5!) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -173:sc= 0.428 (180deg=-0.157) USER MOD Set 1.3: A 15 HIS :FLIP no HE2:sc= 0.246 F(o=-3.3,f=-0.76) USER MOD Single : A 1 GLY N :NH3+ -107:sc= 0.0922 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -125:sc= -2.15 (180deg=-5.19!) USER MOD Single : A 8 HIS : no HD1:sc= 0.416 K(o=0.42,f=-3.5!) USER MOD Single : A 18 HIS : no HE2:sc= -1.88 K(o=-1.9,f=-3.3) USER MOD Single : A 22 ASN : amide:sc= -2 K(o=-2,f=-3.3!) USER MOD Single : A 23 HIS : no HD1:sc= -0.163 K(o=-0.16,f=-1.2) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 65.805 23.000 -8.130 1.00 0.00 N ATOM 2 CA GLY A 1 65.014 22.581 -6.988 1.00 0.00 C ATOM 3 C GLY A 1 64.658 21.109 -7.054 1.00 0.00 C ATOM 4 O GLY A 1 64.848 20.462 -8.084 1.00 0.00 O ATOM 0 H1 GLY A 1 66.789 23.156 -7.832 1.00 0.00 H new ATOM 0 H2 GLY A 1 65.778 22.261 -8.861 1.00 0.00 H new ATOM 0 H3 GLY A 1 65.416 23.884 -8.516 1.00 0.00 H new ATOM 0 HA2 GLY A 1 65.568 22.779 -6.071 1.00 0.00 H new ATOM 0 HA3 GLY A 1 64.100 23.173 -6.943 1.00 0.00 H new ATOM 10 N TRP A 2 64.142 20.579 -5.951 1.00 0.00 N ATOM 11 CA TRP A 2 63.762 19.172 -5.897 1.00 0.00 C ATOM 12 C TRP A 2 62.672 18.871 -6.919 1.00 0.00 C ATOM 13 O TRP A 2 62.572 17.753 -7.425 1.00 0.00 O ATOM 14 CB TRP A 2 63.258 18.818 -4.496 1.00 0.00 C ATOM 15 CG TRP A 2 64.232 19.312 -3.475 1.00 0.00 C ATOM 16 CD1 TRP A 2 65.339 18.646 -3.071 1.00 0.00 C ATOM 17 CD2 TRP A 2 64.204 20.559 -2.723 1.00 0.00 C ATOM 18 NE1 TRP A 2 65.997 19.404 -2.117 1.00 0.00 N ATOM 19 CE2 TRP A 2 65.342 20.592 -1.866 1.00 0.00 C ATOM 20 CE3 TRP A 2 63.312 21.662 -2.698 1.00 0.00 C ATOM 21 CZ2 TRP A 2 65.586 21.681 -1.011 1.00 0.00 C ATOM 22 CZ3 TRP A 2 63.554 22.760 -1.839 1.00 0.00 C ATOM 23 CH2 TRP A 2 64.690 22.769 -0.997 1.00 0.00 C ATOM 0 H TRP A 2 63.978 21.097 -5.088 1.00 0.00 H new ATOM 0 HA TRP A 2 64.641 18.571 -6.130 1.00 0.00 H new ATOM 0 HB2 TRP A 2 62.279 19.266 -4.326 1.00 0.00 H new ATOM 0 HB3 TRP A 2 63.135 17.739 -4.404 1.00 0.00 H new ATOM 0 HD1 TRP A 2 65.657 17.680 -3.434 1.00 0.00 H new ATOM 0 HE1 TRP A 2 66.861 19.119 -1.656 1.00 0.00 H new ATOM 0 HE3 TRP A 2 62.443 21.664 -3.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 66.454 21.684 -0.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 62.868 23.594 -1.826 1.00 0.00 H new ATOM 0 HH2 TRP A 2 64.871 23.609 -0.343 1.00 0.00 H new ATOM 34 N GLY A 3 61.853 19.876 -7.218 1.00 0.00 N ATOM 35 CA GLY A 3 60.777 19.706 -8.175 1.00 0.00 C ATOM 36 C GLY A 3 59.712 18.757 -7.660 1.00 0.00 C ATOM 37 O GLY A 3 58.744 18.455 -8.359 1.00 0.00 O ATOM 0 H GLY A 3 61.918 20.809 -6.811 1.00 0.00 H new ATOM 0 HA2 GLY A 3 60.327 20.675 -8.392 1.00 0.00 H new ATOM 0 HA3 GLY A 3 61.181 19.325 -9.113 1.00 0.00 H new ATOM 41 N SER A 4 59.893 18.287 -6.430 1.00 0.00 N ATOM 42 CA SER A 4 58.938 17.366 -5.821 1.00 0.00 C ATOM 43 C SER A 4 57.695 18.114 -5.350 1.00 0.00 C ATOM 44 O SER A 4 57.762 18.933 -4.433 1.00 0.00 O ATOM 45 CB SER A 4 59.586 16.656 -4.633 1.00 0.00 C ATOM 46 OG SER A 4 60.752 15.971 -5.074 1.00 0.00 O ATOM 0 H SER A 4 60.688 18.527 -5.837 1.00 0.00 H new ATOM 0 HA SER A 4 58.643 16.631 -6.570 1.00 0.00 H new ATOM 0 HB2 SER A 4 59.846 17.379 -3.860 1.00 0.00 H new ATOM 0 HB3 SER A 4 58.883 15.952 -4.188 1.00 0.00 H new ATOM 0 HG SER A 4 61.171 15.516 -4.314 1.00 0.00 H new ATOM 52 N ILE A 5 56.559 17.825 -5.980 1.00 0.00 N ATOM 53 CA ILE A 5 55.304 18.474 -5.616 1.00 0.00 C ATOM 54 C ILE A 5 54.760 17.883 -4.318 1.00 0.00 C ATOM 55 O ILE A 5 53.713 17.236 -4.310 1.00 0.00 O ATOM 56 CB ILE A 5 54.250 18.293 -6.728 1.00 0.00 C ATOM 57 CG1 ILE A 5 54.893 18.608 -8.086 1.00 0.00 C ATOM 58 CG2 ILE A 5 53.067 19.239 -6.485 1.00 0.00 C ATOM 59 CD1 ILE A 5 53.851 18.482 -9.205 1.00 0.00 C ATOM 0 H ILE A 5 56.482 17.150 -6.741 1.00 0.00 H new ATOM 0 HA ILE A 5 55.505 19.537 -5.482 1.00 0.00 H new ATOM 0 HB ILE A 5 53.888 17.265 -6.722 1.00 0.00 H new ATOM 0 HG12 ILE A 5 55.307 19.616 -8.076 1.00 0.00 H new ATOM 0 HG13 ILE A 5 55.722 17.925 -8.272 1.00 0.00 H new ATOM 0 HG21 ILE A 5 52.327 19.106 -7.274 1.00 0.00 H new ATOM 0 HG22 ILE A 5 52.613 19.014 -5.520 1.00 0.00 H new ATOM 0 HG23 ILE A 5 53.419 20.270 -6.488 1.00 0.00 H new ATOM 0 HD11 ILE A 5 54.318 18.708 -10.164 1.00 0.00 H new ATOM 0 HD12 ILE A 5 53.458 17.466 -9.223 1.00 0.00 H new ATOM 0 HD13 ILE A 5 53.036 19.183 -9.024 1.00 0.00 H new ATOM 71 N PHE A 6 55.479 18.111 -3.224 1.00 0.00 N ATOM 72 CA PHE A 6 55.061 17.595 -1.924 1.00 0.00 C ATOM 73 C PHE A 6 54.909 16.079 -1.975 1.00 0.00 C ATOM 74 O PHE A 6 54.411 15.464 -1.032 1.00 0.00 O ATOM 75 CB PHE A 6 53.732 18.230 -1.510 1.00 0.00 C ATOM 76 CG PHE A 6 53.818 19.733 -1.676 1.00 0.00 C ATOM 77 CD1 PHE A 6 52.982 20.401 -2.603 1.00 0.00 C ATOM 78 CD2 PHE A 6 54.738 20.472 -0.900 1.00 0.00 C ATOM 79 CE1 PHE A 6 53.068 21.802 -2.749 1.00 0.00 C ATOM 80 CE2 PHE A 6 54.824 21.874 -1.048 1.00 0.00 C ATOM 81 CZ PHE A 6 53.989 22.539 -1.973 1.00 0.00 C ATOM 0 H PHE A 6 56.348 18.645 -3.210 1.00 0.00 H new ATOM 0 HA PHE A 6 55.826 17.849 -1.191 1.00 0.00 H new ATOM 0 HB2 PHE A 6 52.921 17.832 -2.120 1.00 0.00 H new ATOM 0 HB3 PHE A 6 53.504 17.980 -0.474 1.00 0.00 H new ATOM 0 HD1 PHE A 6 52.278 19.838 -3.199 1.00 0.00 H new ATOM 0 HD2 PHE A 6 55.377 19.964 -0.192 1.00 0.00 H new ATOM 0 HE1 PHE A 6 52.429 22.311 -3.455 1.00 0.00 H new ATOM 0 HE2 PHE A 6 55.528 22.438 -0.454 1.00 0.00 H new ATOM 0 HZ PHE A 6 54.055 23.611 -2.087 1.00 0.00 H new ATOM 91 N LYS A 7 55.343 15.480 -3.079 1.00 0.00 N ATOM 92 CA LYS A 7 55.251 14.034 -3.238 1.00 0.00 C ATOM 93 C LYS A 7 56.062 13.326 -2.158 1.00 0.00 C ATOM 94 O LYS A 7 55.678 12.257 -1.679 1.00 0.00 O ATOM 95 CB LYS A 7 55.769 13.623 -4.619 1.00 0.00 C ATOM 96 CG LYS A 7 54.818 14.139 -5.702 1.00 0.00 C ATOM 97 CD LYS A 7 55.252 13.590 -7.064 1.00 0.00 C ATOM 98 CE LYS A 7 54.241 14.011 -8.133 1.00 0.00 C ATOM 99 NZ LYS A 7 54.368 15.473 -8.388 1.00 0.00 N ATOM 0 H LYS A 7 55.759 15.969 -3.871 1.00 0.00 H new ATOM 0 HA LYS A 7 54.205 13.743 -3.143 1.00 0.00 H new ATOM 0 HB2 LYS A 7 56.769 14.026 -4.778 1.00 0.00 H new ATOM 0 HB3 LYS A 7 55.850 12.538 -4.679 1.00 0.00 H new ATOM 0 HG2 LYS A 7 53.796 13.830 -5.482 1.00 0.00 H new ATOM 0 HG3 LYS A 7 54.825 15.229 -5.718 1.00 0.00 H new ATOM 0 HD2 LYS A 7 56.243 13.964 -7.319 1.00 0.00 H new ATOM 0 HD3 LYS A 7 55.322 12.503 -7.024 1.00 0.00 H new ATOM 0 HE2 LYS A 7 54.416 13.454 -9.053 1.00 0.00 H new ATOM 0 HE3 LYS A 7 53.229 13.775 -7.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 53.443 15.930 -8.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 55.054 15.883 -7.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 54.696 15.628 -9.363 1.00 0.00 H new ATOM 113 N HIS A 8 57.183 13.928 -1.779 1.00 0.00 N ATOM 114 CA HIS A 8 58.041 13.346 -0.753 1.00 0.00 C ATOM 115 C HIS A 8 57.375 13.438 0.616 1.00 0.00 C ATOM 116 O HIS A 8 57.967 13.068 1.630 1.00 0.00 O ATOM 117 CB HIS A 8 59.384 14.077 -0.718 1.00 0.00 C ATOM 118 CG HIS A 8 59.156 15.533 -0.421 1.00 0.00 C ATOM 119 ND1 HIS A 8 58.594 16.397 -1.349 1.00 0.00 N ATOM 120 CD2 HIS A 8 59.407 16.293 0.695 1.00 0.00 C ATOM 121 CE1 HIS A 8 58.525 17.613 -0.779 1.00 0.00 C ATOM 122 NE2 HIS A 8 59.007 17.605 0.467 1.00 0.00 N ATOM 0 H HIS A 8 57.518 14.812 -2.163 1.00 0.00 H new ATOM 0 HA HIS A 8 58.205 12.296 -0.996 1.00 0.00 H new ATOM 0 HB2 HIS A 8 60.030 13.637 0.042 1.00 0.00 H new ATOM 0 HB3 HIS A 8 59.895 13.966 -1.674 1.00 0.00 H new ATOM 0 HD2 HIS A 8 59.848 15.927 1.610 1.00 0.00 H new ATOM 0 HE1 HIS A 8 58.128 18.490 -1.269 1.00 0.00 H new ATOM 0 HE2 HIS A 8 59.068 18.392 1.113 1.00 0.00 H new ATOM 130 N GLY A 9 56.141 13.933 0.638 1.00 0.00 N ATOM 131 CA GLY A 9 55.410 14.068 1.884 1.00 0.00 C ATOM 132 C GLY A 9 53.938 14.358 1.653 1.00 0.00 C ATOM 133 O GLY A 9 53.334 15.156 2.368 1.00 0.00 O ATOM 0 H GLY A 9 55.633 14.244 -0.190 1.00 0.00 H new ATOM 0 HA2 GLY A 9 55.512 13.151 2.465 1.00 0.00 H new ATOM 0 HA3 GLY A 9 55.849 14.871 2.476 1.00 0.00 H new ATOM 137 N ARG A 10 53.361 13.702 0.650 1.00 0.00 N ATOM 138 CA ARG A 10 51.949 13.897 0.334 1.00 0.00 C ATOM 139 C ARG A 10 51.452 12.779 -0.578 1.00 0.00 C ATOM 140 O ARG A 10 50.708 13.018 -1.528 1.00 0.00 O ATOM 141 CB ARG A 10 51.746 15.265 -0.338 1.00 0.00 C ATOM 142 CG ARG A 10 50.280 15.703 -0.218 1.00 0.00 C ATOM 143 CD ARG A 10 50.058 16.977 -1.035 1.00 0.00 C ATOM 144 NE ARG A 10 50.372 16.709 -2.467 1.00 0.00 N ATOM 145 CZ ARG A 10 49.569 15.970 -3.183 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.519 16.504 -3.745 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.816 14.698 -3.337 1.00 0.00 N ATOM 0 H ARG A 10 53.844 13.036 0.047 1.00 0.00 H new ATOM 0 HA ARG A 10 51.373 13.870 1.259 1.00 0.00 H new ATOM 0 HB2 ARG A 10 52.394 16.007 0.128 1.00 0.00 H new ATOM 0 HB3 ARG A 10 52.031 15.208 -1.388 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.622 14.910 -0.575 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.027 15.880 0.827 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.025 17.311 -0.934 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.691 17.780 -0.657 1.00 0.00 H new ATOM 0 HE ARG A 10 51.214 17.103 -2.887 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.326 17.498 -3.625 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.891 15.927 -4.305 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.637 14.281 -2.898 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.188 14.121 -3.897 1.00 0.00 H new ATOM 161 N HIS A 11 51.869 11.555 -0.275 1.00 0.00 N ATOM 162 CA HIS A 11 51.459 10.400 -1.064 1.00 0.00 C ATOM 163 C HIS A 11 51.863 9.128 -0.380 1.00 0.00 C ATOM 164 O HIS A 11 52.903 9.066 0.273 1.00 0.00 O ATOM 165 CB HIS A 11 52.050 10.465 -2.474 1.00 0.00 C ATOM 166 CG HIS A 11 51.584 9.280 -3.274 1.00 0.00 C ATOM 167 ND1 HIS A 11 52.122 8.015 -3.101 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.632 9.153 -4.256 1.00 0.00 C ATOM 169 CE1 HIS A 11 51.497 7.189 -3.959 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.580 7.831 -4.686 1.00 0.00 N ATOM 0 H HIS A 11 52.487 11.338 0.507 1.00 0.00 H new ATOM 0 HA HIS A 11 50.373 10.415 -1.152 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.745 11.390 -2.964 1.00 0.00 H new ATOM 0 HB3 HIS A 11 53.139 10.476 -2.422 1.00 0.00 H new ATOM 0 HD2 HIS A 11 50.018 9.956 -4.636 1.00 0.00 H new ATOM 0 HE1 HIS A 11 51.711 6.134 -4.049 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.971 7.437 -5.403 1.00 0.00 H new ATOM 178 N ALA A 12 50.977 8.140 -0.526 1.00 0.00 N ATOM 179 CA ALA A 12 51.106 6.812 0.077 1.00 0.00 C ATOM 180 C ALA A 12 50.883 6.909 1.556 1.00 0.00 C ATOM 181 O ALA A 12 50.190 6.095 2.156 1.00 0.00 O ATOM 182 CB ALA A 12 52.418 6.341 -0.078 1.00 0.00 C ATOM 0 H ALA A 12 50.128 8.245 -1.081 1.00 0.00 H new ATOM 0 HA ALA A 12 50.383 6.154 -0.404 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.505 5.353 0.373 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.659 6.278 -1.139 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.111 7.026 0.411 1.00 0.00 H new ATOM 188 N ALA A 13 51.278 8.084 2.091 1.00 0.00 N ATOM 189 CA ALA A 13 50.813 8.385 3.388 1.00 0.00 C ATOM 190 C ALA A 13 49.332 8.407 3.008 1.00 0.00 C ATOM 191 O ALA A 13 48.416 8.612 3.805 1.00 0.00 O ATOM 192 CB ALA A 13 51.306 9.743 3.875 1.00 0.00 C ATOM 0 H ALA A 13 51.881 8.778 1.649 1.00 0.00 H new ATOM 0 HA ALA A 13 51.115 7.723 4.200 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.922 9.931 4.878 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.396 9.748 3.896 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.953 10.522 3.199 1.00 0.00 H new ATOM 198 N LYS A 14 49.195 8.095 1.657 1.00 0.00 N ATOM 199 CA LYS A 14 47.912 7.964 0.971 1.00 0.00 C ATOM 200 C LYS A 14 47.680 6.544 0.478 1.00 0.00 C ATOM 201 O LYS A 14 48.429 5.643 0.793 1.00 0.00 O ATOM 202 CB LYS A 14 48.009 8.826 -0.271 1.00 0.00 C ATOM 203 CG LYS A 14 46.624 9.120 -0.918 1.00 0.00 C ATOM 204 CD LYS A 14 46.571 10.569 -1.431 1.00 0.00 C ATOM 205 CE LYS A 14 45.196 10.846 -2.044 1.00 0.00 C ATOM 206 NZ LYS A 14 45.076 10.123 -3.341 1.00 0.00 N ATOM 0 H LYS A 14 49.996 7.934 1.046 1.00 0.00 H new ATOM 0 HA LYS A 14 47.111 8.243 1.655 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.492 9.769 -0.015 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.647 8.330 -1.002 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.446 8.429 -1.742 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.832 8.956 -0.187 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.762 11.263 -0.612 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.351 10.731 -2.175 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.410 10.523 -1.361 1.00 0.00 H new ATOM 0 HE3 LYS A 14 45.064 11.917 -2.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 44.193 10.403 -3.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.886 10.363 -3.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.065 9.098 -3.167 1.00 0.00 H new ATOM 220 N HIS A 15 46.635 6.395 -0.346 1.00 0.00 N ATOM 221 CA HIS A 15 46.266 5.114 -0.962 1.00 0.00 C ATOM 222 C HIS A 15 46.548 3.939 -0.042 1.00 0.00 C ATOM 223 O HIS A 15 46.604 2.796 -0.492 1.00 0.00 O ATOM 224 CB HIS A 15 47.038 4.929 -2.269 1.00 0.00 C ATOM 225 CG HIS A 15 46.635 6.000 -3.246 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.373 6.820 -4.063 1.00 0.00 N flip ATOM 227 CD2 HIS A 15 45.309 6.334 -3.470 1.00 0.00 C flip ATOM 228 CE1 HIS A 15 46.520 7.650 -4.785 1.00 0.00 C flip ATOM 229 NE2 HIS A 15 45.288 7.316 -4.390 1.00 0.00 N flip ATOM 0 H HIS A 15 46.018 7.165 -0.606 1.00 0.00 H new ATOM 0 HA HIS A 15 45.194 5.139 -1.156 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.110 4.979 -2.080 1.00 0.00 H new ATOM 0 HB3 HIS A 15 46.833 3.944 -2.688 1.00 0.00 H new ATOM 0 HD1 HIS A 15 48.391 6.821 -4.131 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.449 5.888 -2.993 1.00 0.00 H new ATOM 0 HE1 HIS A 15 46.795 8.403 -5.509 1.00 0.00 H new ATOM 237 N ILE A 16 46.715 4.236 1.236 1.00 0.00 N ATOM 238 CA ILE A 16 46.989 3.233 2.227 1.00 0.00 C ATOM 239 C ILE A 16 47.218 3.886 3.540 1.00 0.00 C ATOM 240 O ILE A 16 46.637 3.521 4.564 1.00 0.00 O ATOM 241 CB ILE A 16 48.169 2.299 1.826 1.00 0.00 C ATOM 242 CG1 ILE A 16 48.633 1.482 3.055 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.359 3.125 1.267 1.00 0.00 C ATOM 244 CD1 ILE A 16 49.537 0.302 2.635 1.00 0.00 C ATOM 0 H ILE A 16 46.662 5.185 1.607 1.00 0.00 H new ATOM 0 HA ILE A 16 46.118 2.582 2.303 1.00 0.00 H new ATOM 0 HB ILE A 16 47.822 1.620 1.047 1.00 0.00 H new ATOM 0 HG12 ILE A 16 49.175 2.131 3.743 1.00 0.00 H new ATOM 0 HG13 ILE A 16 47.763 1.104 3.592 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.172 2.452 0.993 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.035 3.680 0.387 1.00 0.00 H new ATOM 0 HG23 ILE A 16 49.707 3.823 2.028 1.00 0.00 H new ATOM 0 HD11 ILE A 16 49.846 -0.253 3.521 1.00 0.00 H new ATOM 0 HD12 ILE A 16 48.985 -0.359 1.967 1.00 0.00 H new ATOM 0 HD13 ILE A 16 50.418 0.684 2.120 1.00 0.00 H new ATOM 256 N GLY A 17 47.969 4.911 3.469 1.00 0.00 N ATOM 257 CA GLY A 17 48.191 5.724 4.622 1.00 0.00 C ATOM 258 C GLY A 17 46.923 6.515 4.803 1.00 0.00 C ATOM 259 O GLY A 17 46.663 7.090 5.859 1.00 0.00 O ATOM 0 H GLY A 17 48.450 5.220 2.624 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.401 5.112 5.499 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.048 6.382 4.480 1.00 0.00 H new ATOM 263 N HIS A 18 46.097 6.494 3.731 1.00 0.00 N ATOM 264 CA HIS A 18 44.800 7.172 3.752 1.00 0.00 C ATOM 265 C HIS A 18 43.734 6.199 4.265 1.00 0.00 C ATOM 266 O HIS A 18 42.949 6.549 5.144 1.00 0.00 O ATOM 267 CB HIS A 18 44.428 7.674 2.328 1.00 0.00 C ATOM 268 CG HIS A 18 44.699 9.155 2.188 1.00 0.00 C ATOM 269 ND1 HIS A 18 44.042 9.937 1.249 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.547 10.005 2.855 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.501 11.195 1.378 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.420 11.292 2.342 1.00 0.00 N ATOM 0 H HIS A 18 46.311 6.018 2.855 1.00 0.00 H new ATOM 0 HA HIS A 18 44.855 8.036 4.415 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.002 7.123 1.583 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.375 7.473 2.131 1.00 0.00 H new ATOM 0 HD1 HIS A 18 43.339 9.617 0.583 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.212 9.718 3.656 1.00 0.00 H new ATOM 0 HE1 HIS A 18 44.167 12.026 0.775 1.00 0.00 H new ATOM 280 N ALA A 19 43.720 4.978 3.709 1.00 0.00 N ATOM 281 CA ALA A 19 42.744 3.957 4.116 1.00 0.00 C ATOM 282 C ALA A 19 42.727 2.816 3.101 1.00 0.00 C ATOM 283 O ALA A 19 41.809 1.997 3.097 1.00 0.00 O ATOM 284 CB ALA A 19 41.337 4.564 4.223 1.00 0.00 C ATOM 0 H ALA A 19 44.368 4.676 2.982 1.00 0.00 H new ATOM 0 HA ALA A 19 43.039 3.573 5.093 1.00 0.00 H new ATOM 0 HB1 ALA A 19 40.630 3.792 4.525 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.341 5.363 4.964 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.041 4.969 3.255 1.00 0.00 H new ATOM 290 N ALA A 20 43.729 2.779 2.234 1.00 0.00 N ATOM 291 CA ALA A 20 43.791 1.744 1.211 1.00 0.00 C ATOM 292 C ALA A 20 42.535 1.814 0.354 1.00 0.00 C ATOM 293 O ALA A 20 42.257 0.922 -0.448 1.00 0.00 O ATOM 294 CB ALA A 20 43.916 0.372 1.861 1.00 0.00 C ATOM 0 H ALA A 20 44.502 3.445 2.217 1.00 0.00 H new ATOM 0 HA ALA A 20 44.666 1.904 0.581 1.00 0.00 H new ATOM 0 HB1 ALA A 20 43.962 -0.394 1.087 1.00 0.00 H new ATOM 0 HB2 ALA A 20 44.825 0.335 2.462 1.00 0.00 H new ATOM 0 HB3 ALA A 20 43.051 0.192 2.500 1.00 0.00 H new ATOM 300 N VAL A 21 41.779 2.895 0.544 1.00 0.00 N ATOM 301 CA VAL A 21 40.536 3.123 -0.194 1.00 0.00 C ATOM 302 C VAL A 21 40.422 4.597 -0.567 1.00 0.00 C ATOM 303 O VAL A 21 39.547 4.972 -1.344 1.00 0.00 O ATOM 304 CB VAL A 21 39.318 2.730 0.669 1.00 0.00 C ATOM 305 CG1 VAL A 21 38.012 3.044 -0.079 1.00 0.00 C ATOM 306 CG2 VAL A 21 39.387 1.231 0.982 1.00 0.00 C ATOM 0 H VAL A 21 42.008 3.633 1.209 1.00 0.00 H new ATOM 0 HA VAL A 21 40.552 2.510 -1.095 1.00 0.00 H new ATOM 0 HB VAL A 21 39.335 3.302 1.597 1.00 0.00 H new ATOM 0 HG11 VAL A 21 37.161 2.762 0.541 1.00 0.00 H new ATOM 0 HG12 VAL A 21 37.965 4.111 -0.296 1.00 0.00 H new ATOM 0 HG13 VAL A 21 37.983 2.482 -1.012 1.00 0.00 H new ATOM 0 HG21 VAL A 21 38.529 0.947 1.592 1.00 0.00 H new ATOM 0 HG22 VAL A 21 39.375 0.664 0.051 1.00 0.00 H new ATOM 0 HG23 VAL A 21 40.306 1.015 1.526 1.00 0.00 H new ATOM 316 N ASN A 22 41.334 5.405 0.007 1.00 0.00 N ATOM 317 CA ASN A 22 41.414 6.867 -0.215 1.00 0.00 C ATOM 318 C ASN A 22 40.938 7.622 1.021 1.00 0.00 C ATOM 319 O ASN A 22 41.458 8.688 1.345 1.00 0.00 O ATOM 320 CB ASN A 22 40.589 7.336 -1.421 1.00 0.00 C ATOM 321 CG ASN A 22 40.949 8.786 -1.758 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.277 9.561 -0.883 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.902 9.186 -2.999 1.00 0.00 N ATOM 0 H ASN A 22 42.048 5.058 0.648 1.00 0.00 H new ATOM 0 HA ASN A 22 42.463 7.083 -0.418 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.784 6.693 -2.280 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.525 7.257 -1.199 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.141 10.149 -3.234 1.00 0.00 H new ATOM 0 HD22 ASN A 22 40.626 8.535 -3.735 1.00 0.00 H new ATOM 330 N HIS A 23 39.937 7.062 1.693 1.00 0.00 N ATOM 331 CA HIS A 23 39.363 7.675 2.895 1.00 0.00 C ATOM 332 C HIS A 23 38.376 8.774 2.502 1.00 0.00 C ATOM 333 O HIS A 23 38.250 9.786 3.191 1.00 0.00 O ATOM 334 CB HIS A 23 40.474 8.257 3.803 1.00 0.00 C ATOM 335 CG HIS A 23 40.014 8.286 5.241 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.692 7.131 5.936 1.00 0.00 N ATOM 337 CD2 HIS A 23 39.818 9.321 6.121 1.00 0.00 C ATOM 338 CE1 HIS A 23 39.324 7.495 7.178 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.383 8.819 7.344 1.00 0.00 N ATOM 0 H HIS A 23 39.501 6.179 1.426 1.00 0.00 H new ATOM 0 HA HIS A 23 38.835 6.903 3.454 1.00 0.00 H new ATOM 0 HB2 HIS A 23 41.378 7.654 3.715 1.00 0.00 H new ATOM 0 HB3 HIS A 23 40.730 9.265 3.476 1.00 0.00 H new ATOM 0 HD2 HIS A 23 39.977 10.366 5.898 1.00 0.00 H new ATOM 0 HE1 HIS A 23 39.018 6.801 7.947 1.00 0.00 H new ATOM 0 HE2 HIS A 23 39.158 9.348 8.186 1.00 0.00 H new ATOM 347 N TYR A 24 37.683 8.565 1.387 1.00 0.00 N ATOM 348 CA TYR A 24 36.714 9.541 0.905 1.00 0.00 C ATOM 349 C TYR A 24 35.707 9.888 1.996 1.00 0.00 C ATOM 350 O TYR A 24 35.205 11.010 2.057 1.00 0.00 O ATOM 351 CB TYR A 24 35.977 8.983 -0.316 1.00 0.00 C ATOM 352 CG TYR A 24 35.146 10.075 -0.948 1.00 0.00 C ATOM 353 CD1 TYR A 24 35.699 10.883 -1.963 1.00 0.00 C ATOM 354 CD2 TYR A 24 33.816 10.287 -0.522 1.00 0.00 C ATOM 355 CE1 TYR A 24 34.923 11.905 -2.554 1.00 0.00 C ATOM 356 CE2 TYR A 24 33.041 11.308 -1.113 1.00 0.00 C ATOM 357 CZ TYR A 24 33.593 12.118 -2.129 1.00 0.00 C ATOM 358 OH TYR A 24 32.879 13.192 -2.617 1.00 0.00 O ATOM 0 H TYR A 24 37.774 7.733 0.804 1.00 0.00 H new ATOM 0 HA TYR A 24 37.250 10.448 0.625 1.00 0.00 H new ATOM 0 HB2 TYR A 24 36.693 8.593 -1.039 1.00 0.00 H new ATOM 0 HB3 TYR A 24 35.338 8.151 -0.019 1.00 0.00 H new ATOM 0 HD1 TYR A 24 36.716 10.720 -2.289 1.00 0.00 H new ATOM 0 HD2 TYR A 24 33.392 9.668 0.255 1.00 0.00 H new ATOM 0 HE1 TYR A 24 35.347 12.524 -3.331 1.00 0.00 H new ATOM 0 HE2 TYR A 24 32.024 11.470 -0.787 1.00 0.00 H new ATOM 0 HH TYR A 24 31.981 13.193 -2.225 1.00 0.00 H new ATOM 368 N LEU A 25 35.414 8.918 2.856 1.00 0.00 N ATOM 369 CA LEU A 25 34.462 9.136 3.939 1.00 0.00 C ATOM 370 C LEU A 25 34.969 10.229 4.876 1.00 0.00 C ATOM 371 O LEU A 25 35.337 11.318 4.434 1.00 0.00 O ATOM 372 CB LEU A 25 34.252 7.823 4.714 1.00 0.00 C ATOM 373 CG LEU A 25 33.419 8.056 5.989 1.00 0.00 C ATOM 374 CD1 LEU A 25 32.137 8.836 5.658 1.00 0.00 C ATOM 375 CD2 LEU A 25 33.050 6.698 6.595 1.00 0.00 C ATOM 0 H LEU A 25 35.818 7.982 2.825 1.00 0.00 H new ATOM 0 HA LEU A 25 33.509 9.458 3.518 1.00 0.00 H new ATOM 0 HB2 LEU A 25 33.749 7.097 4.075 1.00 0.00 H new ATOM 0 HB3 LEU A 25 35.219 7.397 4.981 1.00 0.00 H new ATOM 0 HG LEU A 25 34.006 8.638 6.700 1.00 0.00 H new ATOM 0 HD11 LEU A 25 31.560 8.992 6.570 1.00 0.00 H new ATOM 0 HD12 LEU A 25 32.400 9.801 5.225 1.00 0.00 H new ATOM 0 HD13 LEU A 25 31.540 8.269 4.944 1.00 0.00 H new ATOM 0 HD21 LEU A 25 32.460 6.851 7.499 1.00 0.00 H new ATOM 0 HD22 LEU A 25 32.468 6.124 5.874 1.00 0.00 H new ATOM 0 HD23 LEU A 25 33.960 6.151 6.844 1.00 0.00 H new TER 387 LEU A 25